3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 624023
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H32N4O2/c1-24-7-4-8-25(10-9-24)13-19-14-26(15-20(19)16-27)12-18-11-17-5-2-3-6-21(17)23-22(18)28/h2-3,5-6,11,19-20,27H,4,7-10,12-16H2,1H3,(H,23,28)/t19-,20-/m1/s1
• InChIKey: UUCVUIONIVUVFV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 3-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.549903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9409895
• LogD (pH = 7.4): -3.073332
• Log P: 0.3819934
• 摩尔折射率: 115.9241 cm^3
• 极化性: 43.83683 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.7
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 5